CuPbX3 and AgPbX3 Inorganic Perovskites for Solar cell Applications

One of the possible solutions to the world’s rapidly increasing energy demand is the development of new Photovoltaic device and photoelectrochemical cells with improved light absorption. This requires development of new semiconductor materials which have appropriate bandgap to absorb a large part of the solar spectrum at the same time as being stable in both the ambient and aqueous environments. Here, to the best of our knowledge, we showed computational identification of relevant fully inorganic ternary perovskites materials based on electronic structure calculations for the first time. Our first principles calculations were based on DFT as implemented in the VASP program. The identification is based on an efficient and reliable way of calculating semiconductor band gaps. We found that these materials are suitable for solar cell purpose since their optical bandgap ranged from 1.54 – 2.33 eV-computational calculation and 1.42 -1.93 eV-experimentally determined, which is similar to the CH3NH3PbI3 hybrid perovskites. The outcome of the identification includes new ABX3 type materials: CuPbI3, CuPbBr3, CuPbCl3 and AgPbX3, which warrant further experimental investigations. These materials are direct bandgap materials, which are suggested to absorb broad solar spectrum with distinct advantages in terms of its environmental stability.